bioexcel / biobb
Biobb (BioExcel building blocks) packages are Python building blocks that create new layer of compatibility and interoperability over popular bioinformatics tools.
☆50Updated 3 weeks ago
Related projects ⓘ
Alternatives and complementary repositories for biobb
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆43Updated 3 years ago
- Computational Chemistry Workflows☆54Updated 2 years ago
- ASGARD is a tool that allows via an automated MD workflow to perform MD protein or protein-ligand complex analysis and to generate the co…☆16Updated 4 months ago
- Trusted force field files for gromacs☆40Updated 3 weeks ago
- pyCHARMM tutorial, documentation and examples. This repository contains materials originally from the pyCHARMM Workshop run at the Univer…☆63Updated last year
- EnzyHTP is a python library that automates the complete life-cycle of enzyme modeling☆13Updated this week
- ☆37Updated 3 months ago
- Analysis of non-covalent interactions in MD trajectories☆51Updated last year
- An open-source library for the analysis of protein interactions.☆29Updated 2 years ago
- Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes☆69Updated 3 weeks ago
- ☆18Updated 3 years ago
- MD pharmacophores and virtual screening☆32Updated 11 months ago
- A collections of scripts for working molecular dynamics simulations☆40Updated 6 months ago
- Utilities to assist with Amber Molecular Dynamics structure preparation and MMPBSA.py energy methods☆19Updated 5 years ago
- Pras Server is a library to repair PDB or mmCIF structures, add missing heavy atoms and hydrogen atoms and assign secondary structure by …☆25Updated 4 months ago
- Software for the prediction of DEER and PRE data from conformational ensembles.☆12Updated 2 months ago
- A python toolkit for analysing membrane protein-lipid interactions.☆60Updated last year
- Contact map analysis for biomolecules; based on MDTraj☆42Updated 4 months ago
- Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…☆70Updated 5 months ago
- A python module to plot secondary structure schemes☆25Updated last year
- An OpenMM plugin that implements the Alchemical Transfer Potential☆37Updated last year
- ☆20Updated last year
- Python tutorial for estimating and clustering free energy landscapes with InfleCS.☆26Updated 2 years ago
- Random Acceleration Molecular Dynamics in GROMACS☆32Updated 4 months ago
- Collection of Python scripts to setup and run simulations with OpenMM☆14Updated 4 years ago
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆41Updated this week
- Cryptic pocket prediction using AlphaFold 2☆22Updated last year
- Automate MD associated calculations☆38Updated this week
- mdciao: Accessible Analysis and Visualization of Molecular Dynamics Simulation Data☆30Updated last week
- FreeSASA Python Module☆48Updated last year